CID 5273356

[(1r,3ar,5ar,5br,11ar)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (e)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate

Structural Information

Molecular Formula
C40H58O4
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)OC)O)C)C
InChI
InChI=1S/C40H58O4/c1-25(2)27-16-19-37(5)22-23-39(7)28(35(27)37)12-14-32-38(6)20-18-33(36(3,4)31(38)17-21-40(32,39)8)44-34(42)15-11-26-10-13-30(43-9)29(41)24-26/h10-11,13,15,24,27-28,31-33,35,41H,1,12,14,16-23H2,2-9H3/b15-11+/t27-,28?,31?,32?,33?,35?,37+,38-,39+,40+/m0/s1
InChIKey
FKPQGZKVKUXBGD-LSMZKZSXSA-N
Compound name
[(1R,3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.43353 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.44081 248.7
[M+Na]+ 625.42275 251.1
[M-H]- 601.42625 252.4
[M+NH4]+ 620.46735 265.2
[M+K]+ 641.39669 243.6
[M+H-H2O]+ 585.43079 238.1
[M+HCOO]- 647.43173 245.4
[M+CH3COO]- 661.44738 264.1
[M+Na-2H]- 623.40820 240.5
[M]+ 602.43298 242.8
[M]- 602.43408 242.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.